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Geometry for C3F6 (hexafluoropropene) 1A' CS

1910171554
InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9 INChIKey=HCDGVLDPFQMKDK-UHFFFAOYSA-N

B1B95/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0228 1.4173 0.0000   1.4026 -0.2050 0.0000
C2 -0.5025 0.1780 0.0000   0.1119 -0.5212 0.0000
C3 0.2770 -1.0949 0.0000   -1.0502 0.4156 0.0000
F4 -0.7991 2.4721 0.0000   2.3487 -1.1106 0.0000
F5 1.2440 1.7404 0.0000   1.8860 1.0097 0.0000
F6 -1.8268 -0.0068 0.0000   -0.2418 -1.8108 0.0000
F7 1.5930 -0.8685 0.0000   -0.6562 1.6915 0.0000
F8 -0.0228 -1.8354 1.0787   -1.8231 0.2136 1.0787
F9 -0.0228 -1.8354 -1.0787   -1.8231 0.2136 -1.0787
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7 F8 F9
C1 1.3289 2.5301 1.3097 1.3074 2.2984 2.7992 3.4270 3.4270
C2 1.3289 1.4926 2.3132 2.3434 1.3372 2.3422 2.3340 2.3340
C3 2.5301 1.4926 3.7258 2.9957 2.3686 1.3353 1.3424 1.3424
F4 1.3097 2.3132 3.7258 2.1702 2.6835 4.1087 4.5079 4.5079
F5 1.3074 2.3434 2.9957 2.1702 3.5331 2.6321 3.9440 3.9440
F6 2.2984 1.3372 2.3686 2.6835 3.5331 3.5267 2.7861 2.7861
F7 2.7992 2.3422 1.3353 4.1087 2.6321 3.5267 2.1701 2.1701
F8 3.4270 2.3340 1.3424 4.5079 3.9440 2.7861 2.1701 2.1575
F9 3.4270 2.3340 1.3424 4.5079 3.9440 2.7861 2.1701 2.1575
Maximum atom distance is 4.5079Å between atoms F4 and F8.
picture of hexafluoropropene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 127.358 C1 C2 F6 119.103
C2 C1 F4 122.486 C2 C1 F5 125.468
C2 C3 F7 111.717 C2 C3 F8 110.721
C2 C3 F9 110.721 C3 C2 F6 113.539
F4 C1 F5 112.046 F7 C3 F8 108.281
F7 C3 F9 108.281 F8 C3 F8 0.000

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.